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	hartrees
Energy at 0K	-168.564044
Energy at 298.15K	-168.564877
Nuclear repulsion energy	58.659210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3890	3682	296.02
2	A'	2377	2250	557.51
3	A'	1323	1253	11.47
4	A'	572	542	16.06
5	A'	497	471	337.74
6	A"	572	541	0.18

Atom	x (Å)	y (Å)
H1	1.478	-1.432
N2	0.579	-1.005
C3	0.000	0.048
O4	-0.691	1.023

	H1	N2	C3	O4
H1		0.9953	2.0914	3.2760
N2	0.9953		1.2017	2.3932
C3	2.0914	1.2017		1.1954
O4	3.2760	2.3932	1.1954

Number	Element	Mulliken
1	H	0.382
2	N	-0.539
3	C	0.539
4	O	-0.382

All results from a given calculation for HNCO (Isocyanic acid)

using model chemistry: mPW1PW91/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	2.612	-1.510	0.000	3.017
CHELPG
AIM
ESP

	x	y	z
x	2.118	-1.555	0.000
y	-1.555	3.629	0.000
z	0.000	0.000	1.036

<r²>	35.872
(<r²>)^1/2	5.989